B 16 Baidakov, V. G. Temperature dependence of the crystal-liquid interfacial free energy and the endpoint of the melting line [Electronic resource] / V. G. Baidakov, S. P. Protsenko, A. O. Tipeev // Journal of Chemical Physics. - 2013. - Vol.139, №22. - Article number 224703 . - Bibliogr. : 47 ref. Рубрики: ФИЗИКА Кл.слова (ненормированные): COEXISTENCE CURVE -- INTERFACIAL STRESS -- IYNTERFACIAL FREE ENERG Аннотация: The crystal-liquid interfacial free energy γ has been calculated as a function of the crystal orientation in a molecular dynamics experiment in a system of Lennard-Jones (LJ) particles with a cutoff radius of the potential rc *=rc/σ=6.78 at a triple-point temperature Tt *=kBTt/ε=0. 692 and temperatures above (in the region of the stable coexistence of liquid and solid phases) and below (metastable continuation of the coexistence curve of liquid and solid phases) the temperature Tt *. At T*=Tt *, for determining γ use was made of the method of cleaving potential. The temperature dependence of γ on the crystal-liquid coexistence curve has been determined by the Gibbs-Cahn thermodynamic integration method. In the region of stable phase coexistence (Tt * T*>Tt *) good agreement with the data of Davidchack and Laird [J. Chem. Phys. 118, 7651 (2003)] has been obtained with respect to the character of the temperature dependence of γ and the orientation anisotropy. In the region of metastable phase coexistence ( \\\\expert2\\nbo\\Journal of Chemical Physics\\2013, v.139, p.224703.pdf |